1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea

C11H12ClN3OS — CID 717997

IUPAC1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)C1CC1
InChIInChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)13-11(17)15-14-10(16)7-5-6-7/h1-4,7H,5-6H2,(H,14,16)(H2,13,15,17)
InChIKeyFNUNALVHIOTNGO-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.07
Rot. Bonds2

About 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea

1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea (PubChem CID 717997) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea
PubChem CID717997
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1ccccc1Cl)C1CC1
InChIInChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)13-11(17)15-14-10(16)7-5-6-7/h1-4,7H,5-6H2,(H,14,16)(H2,13,15,17)
InChIKeyFNUNALVHIOTNGO-UHFFFAOYSA-N
XLogP2.07
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.07
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea (CID 717997) is 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea is O=C(NNC(=S)Nc1ccccc1Cl)C1CC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea?
The InChIKey is FNUNALVHIOTNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)13-11(17)15-14-10(16)7-5-6-7/h1-4,7H,5-6H2,(H,14,16)(H2,13,15,17).
What are the key properties of 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea?
1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea has a molecular weight of 269.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(cyclopropanecarbonylamino)thiourea is sourced from PubChem (CID 717997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).