3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide

C11H17N5OS — CID 112755481

IUPAC3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1ncncc1C(N)=S
InChIInChI=1S/C11H17N5OS/c1-7(2)16-9(17)3-4-14-11-8(10(12)18)5-13-6-15-11/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,16,17)(H,13,14,15)
InChIKeyHURDSYVKVUDASZ-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.44
Rot. Bonds6

About 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide

3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide (PubChem CID 112755481) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
PubChem CID112755481
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNc1ncncc1C(N)=S
InChIInChI=1S/C11H17N5OS/c1-7(2)16-9(17)3-4-14-11-8(10(12)18)5-13-6-15-11/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,16,17)(H,13,14,15)
InChIKeyHURDSYVKVUDASZ-UHFFFAOYSA-N
XLogP0.44
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Amino-2-methylpyrimidin-5-yl)methyl)acetamide
CID 586434
2-(3-aminopropylamino)-4-(cyclopentylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488650
4-Amino-2-[(2,2-Dimethylpropyl)amino]pyrimidine-5-Carboxamide
CID 118796829
1,3-Dimethyl-4-[[2-(propylamino)pyrimidin-5-yl]methyl]piperazin-2-one
CID 56702941
N~3~-(2-amino-5-ethylpyrimidin-4-yl)-N~1~-cyclohexyl-beta-alaninamide
CID 72865900
2-(ethylamino)-N-(tetrahydro-3-thienyl)-5-pyrimidinecarboxamide
CID 72932963
2,4-Bis(2,2-dimethylpropylamino)pyrimidine-5-carboxamide
CID 172452986
4-(Tert-butylamino)-2-(2,2-dimethylpropylamino)pyrimidine-5-carboxamide
CID 172454411
4-(Cyclopropylamino)-2-(2,2-dimethylpropylamino)pyrimidine-5-carboxamide
CID 172470922
4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 137349434
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 6499900
1-[(4-Aminopyrimidin-5-yl)methyl]-3-butylurea
CID 71907564

Frequently Asked Questions

What is the IUPAC name of 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide (CID 112755481) is 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNc1ncncc1C(N)=S.
What is the InChIKey of 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide?
The InChIKey is HURDSYVKVUDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-7(2)16-9(17)3-4-14-11-8(10(12)18)5-13-6-15-11/h5-7H,3-4H2,1-2H3,(H2,12,18)(H,16,17)(H,13,14,15).
What are the key properties of 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide?
3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide has a molecular weight of 267.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-carbamothioylpyrimidin-4-yl)amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 112755481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).