1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea

C11H11Cl2N3OS — CID 717795

IUPAC1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C11H11Cl2N3OS/c12-7-3-4-9(8(13)5-7)14-11(18)16-15-10(17)6-1-2-6/h3-6H,1-2H2,(H,15,17)(H2,14,16,18)
InChIKeyVKAJOVUJHWBMKD-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.72
Rot. Bonds2

About 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea

1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea (PubChem CID 717795) has the molecular formula C11H11Cl2N3OS and a molecular weight of 304.20 g/mol. Its IUPAC name is 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
PubChem CID717795
Molecular FormulaC11H11Cl2N3OS
Molecular Weight304.20 g/mol
Exact Mass303.00
IUPAC Name1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C11H11Cl2N3OS/c12-7-3-4-9(8(13)5-7)14-11(18)16-15-10(17)6-1-2-6/h3-6H,1-2H2,(H,15,17)(H2,14,16,18)
InChIKeyVKAJOVUJHWBMKD-UHFFFAOYSA-N
XLogP2.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.72
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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Related Compounds

N-(4-chlorophenyl)-2-(cyclopropylcarbonyl)hydrazinecarboxamide
CID 831821
3-Amino-1-(2,4-dichlorophenyl)thiourea
CID 1810299
1-(3-Chloro-4-fluorophenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 1966743
N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
N-{[(2-chlorophenyl)carbamothioyl]amino}cyclopropanecarboxamide
CID 717997
2-(cyclopropylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 680998
N-[(2,4-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 833554
2-[4-(2,4-dichloroanilino)-4-oxobutanoyl]-N-phenylhydrazinecarboxamide
CID 3836427
1-(Cyclohexanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea
CID 3005934
1-(4-Chlorophenyl)-3-(3-cyclohexylpropanoylamino)thiourea
CID 9469209
1-(4-Chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 15921904
5-amino-N-(4-chlorophenyl)-3-oxo-1H-pyrazole-2-carbothioamide
CID 141529585

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea (CID 717795) is 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1.
What is the InChIKey of 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
The InChIKey is VKAJOVUJHWBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3OS/c12-7-3-4-9(8(13)5-7)14-11(18)16-15-10(17)6-1-2-6/h3-6H,1-2H2,(H,15,17)(H2,14,16,18).
What are the key properties of 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea?
1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea has a molecular weight of 304.20 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonylamino)-3-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 717795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).