1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea

C20H33ClN4S2 — CID 20787837

IUPAC1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(NC(=S)NCCCCCC)c(Cl)c1
InChIInChI=1S/C20H33ClN4S2/c1-3-5-7-9-13-22-19(26)24-16-11-12-18(17(21)15-16)25-20(27)23-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeySPZXUTWPRBIAST-UHFFFAOYSA-N
MW429.10 g/mol
LogP6.07
Rot. Bonds12

About 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea

1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea (PubChem CID 20787837) has the molecular formula C20H33ClN4S2 and a molecular weight of 429.10 g/mol. Its IUPAC name is 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
PubChem CID20787837
Molecular FormulaC20H33ClN4S2
Molecular Weight429.10 g/mol
Exact Mass428.18
IUPAC Name1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
SMILESCCCCCCNC(=S)Nc1ccc(NC(=S)NCCCCCC)c(Cl)c1
InChIInChI=1S/C20H33ClN4S2/c1-3-5-7-9-13-22-19(26)24-16-11-12-18(17(21)15-16)25-20(27)23-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3,(H2,22,24,26)(H2,23,25,27)
InChIKeySPZXUTWPRBIAST-UHFFFAOYSA-N
XLogP6.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.10
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
CID 8668815
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(2,5-dichlorophenyl)-3-heptylthiourea
CID 19650844
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea?
The IUPAC name of 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea (CID 20787837) is 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea.
What is the SMILES notation for 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea?
The canonical SMILES for 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea is CCCCCCNC(=S)Nc1ccc(NC(=S)NCCCCCC)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea?
The InChIKey is SPZXUTWPRBIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN4S2/c1-3-5-7-9-13-22-19(26)24-16-11-12-18(17(21)15-16)25-20(27)23-14-10-8-6-4-2/h11-12,15H,3-10,13-14H2,1-2H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea?
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea has a molecular weight of 429.10 g/mol, XLogP of 6.07, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea is sourced from PubChem (CID 20787837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).