1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea

C14H17N5S — CID 852667

IUPAC1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
SMILESCc1cc(N(C)NC(=S)Nc2ccccc2)nc(C)n1
InChIInChI=1S/C14H17N5S/c1-10-9-13(16-11(2)15-10)19(3)18-14(20)17-12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyNAZCXUIEJMTFLT-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.43
Rot. Bonds3

About 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea

1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea (PubChem CID 852667) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
PubChem CID852667
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea
SMILESCc1cc(N(C)NC(=S)Nc2ccccc2)nc(C)n1
InChIInChI=1S/C14H17N5S/c1-10-9-13(16-11(2)15-10)19(3)18-14(20)17-12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,17,18,20)
InChIKeyNAZCXUIEJMTFLT-UHFFFAOYSA-N
XLogP2.43
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-(4-methoxyphenyl)thiourea
CID 10734275
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
ethyl N-[[benzyl-(2,6-dimethylpyrimidin-4-yl)amino]carbamothioyl]carbamate
CID 10522473
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea
CID 3032881
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonohydrazide
CID 164801074
4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
1-(4-methylanilino)-3-phenylthiourea
CID 3293751

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea?
The IUPAC name of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea (CID 852667) is 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea?
The canonical SMILES for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea is Cc1cc(N(C)NC(=S)Nc2ccccc2)nc(C)n1.
What is the InChIKey of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea?
The InChIKey is NAZCXUIEJMTFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-10-9-13(16-11(2)15-10)19(3)18-14(20)17-12-7-5-4-6-8-12/h4-9H,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea?
1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea has a molecular weight of 287.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylpyrimidin-4-yl)-methylamino]-3-phenylthiourea is sourced from PubChem (CID 852667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).