methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

C17H26N6OS3 — CID 142557440

IUPACmethanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCS.CSc1ncc(C(=O)NC(C)C)c(Nc2ccnc(N(C)SC)c2)n1
InChIInChI=1S/C16H22N6OS2.CH4S/c1-10(2)19-15(23)12-9-18-16(24-4)21-14(12)20-11-6-7-17-13(8-11)22(3)25-5;1-2/h6-10H,1-5H3,(H,19,23)(H,17,18,20,21);2H,1H3
InChIKeyJJGBMBDRGAKBIK-UHFFFAOYSA-N
MW426.64 g/mol
LogP3.74
Rot. Bonds7

About methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide

methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 142557440) has the molecular formula C17H26N6OS3 and a molecular weight of 426.64 g/mol. Its IUPAC name is methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Namemethanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID142557440
Molecular FormulaC17H26N6OS3
Molecular Weight426.64 g/mol
Exact Mass426.13
IUPAC Namemethanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCS.CSc1ncc(C(=O)NC(C)C)c(Nc2ccnc(N(C)SC)c2)n1
InChIInChI=1S/C16H22N6OS2.CH4S/c1-10(2)19-15(23)12-9-18-16(24-4)21-14(12)20-11-6-7-17-13(8-11)22(3)25-5;1-2/h6-10H,1-5H3,(H,19,23)(H,17,18,20,21);2H,1H3
InChIKeyJJGBMBDRGAKBIK-UHFFFAOYSA-N
XLogP3.74
TPSA83.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.64
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate
CID 10180144
ethane;ethyl 4-(3-methylanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 144591369
N-(4-fluorophenyl)-4-(3-hydroxyanilino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 91453117
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
ethyl 4-(3-ethoxycarbonyloxyanilino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 9150252
4-(2-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 86606503
ethyl 2-methylsulfanyl-4-(3-propanoyloxyanilino)pyrimidine-5-carboxylate
CID 9150222
[3-[(5-acetyl-2-methylsulfanylpyrimidin-4-yl)amino]phenyl]carbamic acid
CID 90373764
4-(4-fluoroanilino)-N-propan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
CID 142557766
2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
ethyl 3-(4-anilino-2-methylsulfanylpyrimidin-5-yl)-2-cyano-3-oxopropanoate
CID 171546889
N-propan-2-yl-4-[(2-propan-2-yl-4-pyridinyl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimidine-5-carboxamide
CID 142557319

Frequently Asked Questions

What is the IUPAC name of methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide (CID 142557440) is methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is CS.CSc1ncc(C(=O)NC(C)C)c(Nc2ccnc(N(C)SC)c2)n1.
What is the InChIKey of methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is JJGBMBDRGAKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS2.CH4S/c1-10(2)19-15(23)12-9-18-16(24-4)21-14(12)20-11-6-7-17-13(8-11)22(3)25-5;1-2/h6-10H,1-5H3,(H,19,23)(H,17,18,20,21);2H,1H3.
What are the key properties of methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide?
methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 426.64 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).