1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea

C14H21ClN4S2 — CID 8668815

IUPAC1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(NC(=S)NCCC)c(Cl)c1
InChIInChI=1S/C14H21ClN4S2/c1-3-7-16-13(20)18-10-5-6-12(11(15)9-10)19-14(21)17-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyBELMUTGAYCDAGI-UHFFFAOYSA-N
MW344.94 g/mol
LogP3.73
Rot. Bonds6

About 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea

1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea (PubChem CID 8668815) has the molecular formula C14H21ClN4S2 and a molecular weight of 344.94 g/mol. Its IUPAC name is 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
PubChem CID8668815
Molecular FormulaC14H21ClN4S2
Molecular Weight344.94 g/mol
Exact Mass344.09
IUPAC Name1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea
SMILESCCCNC(=S)Nc1ccc(NC(=S)NCCC)c(Cl)c1
InChIInChI=1S/C14H21ClN4S2/c1-3-7-16-13(20)18-10-5-6-12(11(15)9-10)19-14(21)17-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyBELMUTGAYCDAGI-UHFFFAOYSA-N
XLogP3.73
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.94
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
1-(5-bromo-2-chlorophenyl)-3-propylthiourea
CID 115606348
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-(4-bromo-2-chlorophenyl)-3-octylthiourea
CID 19651039
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(4-bromo-2-chlorophenyl)-3-undecylthiourea
CID 19651304
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(4-bromophenyl)-3-propylthiourea
CID 2244101

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea?
The IUPAC name of 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea (CID 8668815) is 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea.
What is the SMILES notation for 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea?
The canonical SMILES for 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea is CCCNC(=S)Nc1ccc(NC(=S)NCCC)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea?
The InChIKey is BELMUTGAYCDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S2/c1-3-7-16-13(20)18-10-5-6-12(11(15)9-10)19-14(21)17-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea?
1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea has a molecular weight of 344.94 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(propylcarbamothioylamino)phenyl]-3-propylthiourea is sourced from PubChem (CID 8668815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).