1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea

C13H17ClN4S2 — CID 971925

IUPAC1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4S2/c14-9-5-7-11(8-6-9)16-13(20)18-17-12(19)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyALGTULSVIPDMMG-UHFFFAOYSA-N
MW328.89 g/mol
LogP2.95
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea

1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea (PubChem CID 971925) has the molecular formula C13H17ClN4S2 and a molecular weight of 328.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
PubChem CID971925
Molecular FormulaC13H17ClN4S2
Molecular Weight328.89 g/mol
Exact Mass328.06
IUPAC Name1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CCCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4S2/c14-9-5-7-11(8-6-9)16-13(20)18-17-12(19)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,15,17,19)(H2,16,18,20)
InChIKeyALGTULSVIPDMMG-UHFFFAOYSA-N
XLogP2.95
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
CID 3560397
1-(4-chlorophenyl)-3-(cyclohex-2-en-1-ylcarbamothioylamino)thiourea
CID 4653012
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea (CID 971925) is 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea is S=C(NNC(=S)NC1CCCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea?
The InChIKey is ALGTULSVIPDMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S2/c14-9-5-7-11(8-6-9)16-13(20)18-17-12(19)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea?
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea has a molecular weight of 328.89 g/mol, XLogP of 2.95, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea is sourced from PubChem (CID 971925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).