1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea

C16H21ClFN3OS2 — CID 2204785

IUPAC1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CCCCC1
InChIInChI=1S/C16H21ClFN3OS2/c17-13-7-4-8-14(18)12(13)9-24-10-15(22)20-21-16(23)19-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,20,22)(H2,19,21,23)
InChIKeyZDGMTDHOBCBXMO-UHFFFAOYSA-N
MW389.95 g/mol
LogP3.54
Rot. Bonds5

About 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea

1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea (PubChem CID 2204785) has the molecular formula C16H21ClFN3OS2 and a molecular weight of 389.95 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea
PubChem CID2204785
Molecular FormulaC16H21ClFN3OS2
Molecular Weight389.95 g/mol
Exact Mass389.08
IUPAC Name1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea
SMILESO=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CCCCC1
InChIInChI=1S/C16H21ClFN3OS2/c17-13-7-4-8-14(18)12(13)9-24-10-15(22)20-21-16(23)19-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,20,22)(H2,19,21,23)
InChIKeyZDGMTDHOBCBXMO-UHFFFAOYSA-N
XLogP3.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 53.54
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-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea (CID 2204785) is 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea is O=C(CSCc1c(F)cccc1Cl)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea?
The InChIKey is ZDGMTDHOBCBXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3OS2/c17-13-7-4-8-14(18)12(13)9-24-10-15(22)20-21-16(23)19-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea?
1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea has a molecular weight of 389.95 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea is sourced from PubChem (CID 2204785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).