1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea

C15H22ClN3OS2 — CID 9150039

IUPAC1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C15H22ClN3OS2/c1-11(2)7-8-17-15(21)19-18-14(20)10-22-9-12-5-3-4-6-13(12)16/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyMJAXFXHJCAIYLE-UHFFFAOYSA-N
MW359.95 g/mol
LogP3.11
Rot. Bonds7

About 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea

1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9150039) has the molecular formula C15H22ClN3OS2 and a molecular weight of 359.95 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9150039
Molecular FormulaC15H22ClN3OS2
Molecular Weight359.95 g/mol
Exact Mass359.09
IUPAC Name1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C15H22ClN3OS2/c1-11(2)7-8-17-15(21)19-18-14(20)10-22-9-12-5-3-4-6-13(12)16/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyMJAXFXHJCAIYLE-UHFFFAOYSA-N
XLogP3.11
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.95
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea (CID 9150039) is 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea is CC(C)CCNC(=S)NNC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea?
The InChIKey is MJAXFXHJCAIYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3OS2/c1-11(2)7-8-17-15(21)19-18-14(20)10-22-9-12-5-3-4-6-13(12)16/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea?
1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 359.95 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).