1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea

C10H14ClN5OS2 — CID 24672599

IUPAC1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1
InChIInChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18)
InChIKeyNWASXACOILJVFJ-UHFFFAOYSA-N
MW319.84 g/mol
LogP1.37
Rot. Bonds3

About 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea

1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea (PubChem CID 24672599) has the molecular formula C10H14ClN5OS2 and a molecular weight of 319.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
PubChem CID24672599
Molecular FormulaC10H14ClN5OS2
Molecular Weight319.84 g/mol
Exact Mass319.03
IUPAC Name1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea
SMILESCSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1
InChIInChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18)
InChIKeyNWASXACOILJVFJ-UHFFFAOYSA-N
XLogP1.37
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
CID 43423370
(2R)-2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-4-methylpentanoic acid
CID 78975698
5-chloro-N'-(2-methylfuran-3-carbonyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 24672631
5-chloro-N'-(4,6-dimethylpyrimidin-2-yl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 36809648
5-chloro-N'-(2,4-dimethylbenzoyl)-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43036852
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
CID 38036998
5-chloro-N'-[3-(dimethylamino)benzoyl]-2-methylsulfanylpyrimidine-4-carbohydrazide
CID 43051815
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
N-(2-bromoprop-2-enyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 115594421
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81158519

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea (CID 24672599) is 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea is CSc1ncc(Cl)c(C(=O)NNC(=S)NC(C)C)n1.
What is the InChIKey of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
The InChIKey is NWASXACOILJVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5OS2/c1-5(2)13-9(18)16-15-8(17)7-6(11)4-12-10(14-7)19-3/h4-5H,1-3H3,(H,15,17)(H2,13,16,18).
What are the key properties of 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea?
1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea has a molecular weight of 319.84 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 24672599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).