1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea

C11H13ClN4S2 — CID 8742162

IUPAC1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4S2/c12-7-2-1-3-9(6-7)14-11(18)16-15-10(17)13-8-4-5-8/h1-3,6,8H,4-5H2,(H2,13,15,17)(H2,14,16,18)
InChIKeyMWTVANZFMAVDRG-UHFFFAOYSA-N
MW300.84 g/mol
LogP2.17
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea

1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea (PubChem CID 8742162) has the molecular formula C11H13ClN4S2 and a molecular weight of 300.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
PubChem CID8742162
Molecular FormulaC11H13ClN4S2
Molecular Weight300.84 g/mol
Exact Mass300.03
IUPAC Name1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CC1)Nc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4S2/c12-7-2-1-3-9(6-7)14-11(18)16-15-10(17)13-8-4-5-8/h1-3,6,8H,4-5H2,(H2,13,15,17)(H2,14,16,18)
InChIKeyMWTVANZFMAVDRG-UHFFFAOYSA-N
XLogP2.17
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.84
LogP ≤ 52.17
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-(3-chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(3-chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218031
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(3-chlorophenyl)-3-[4-(methylamino)cyclohexyl]urea
CID 79110382
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
2-N-(3-chlorophenyl)-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 109093921
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
CID 11944489

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea (CID 8742162) is 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea is S=C(NNC(=S)NC1CC1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea?
The InChIKey is MWTVANZFMAVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S2/c12-7-2-1-3-9(6-7)14-11(18)16-15-10(17)13-8-4-5-8/h1-3,6,8H,4-5H2,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea?
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea has a molecular weight of 300.84 g/mol, XLogP of 2.17, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea is sourced from PubChem (CID 8742162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).