1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea

C15H18FN3OS — CID 916016

IUPAC1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C15H18FN3OS/c16-9-5-7-10(8-6-9)17-15(21)19-18-14(20)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,20)(H2,17,19,21)/t11-,12+,13?
InChIKeyXRGUJHZJKWLVAC-FUNVUKJBSA-N
MW307.39 g/mol
LogP2.58
Rot. Bonds2

About 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 916016) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID916016
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12
InChIInChI=1S/C15H18FN3OS/c16-9-5-7-10(8-6-9)17-15(21)19-18-14(20)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,20)(H2,17,19,21)/t11-,12+,13?
InChIKeyXRGUJHZJKWLVAC-FUNVUKJBSA-N
XLogP2.58
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.58
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-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886080
1-(Cyclopropanecarbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 1946611
2-(cyclopropylcarbonyl)-N-[2-(trifluoromethyl)phenyl]-1-hydrazinecarbothioamide
CID 2730250
2-(cyclohexylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 3135493
1-(4-fluorophenyl)-3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]thiourea
CID 11900269
N-(3-methylphenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 4464785
N-phenyl-2-(phenylacetyl)hydrazinecarbothioamide
CID 722757
N-phenyl-2-[(2-phenylcyclopropyl)carbonyl]hydrazinecarboxamide
CID 2838963
N-(4-methylphenyl)-2-{[2-(4-methylphenyl)cyclopropyl]carbonyl}hydrazinecarbothioamide
CID 4119569
2-{[2-(4-chlorophenyl)cyclopropyl]carbonyl}-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 5220035
2-(cyclopropylcarbonyl)-N-phenylhydrazinecarbothioamide
CID 680998
N-(4-fluorophenyl)-2-(3-phenylpropanoyl)hydrazinecarbothioamide
CID 730482

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea (CID 916016) is 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)C1[C@H]2CCCC[C@@H]12.
What is the InChIKey of 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is XRGUJHZJKWLVAC-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H18FN3OS/c16-9-5-7-10(8-6-9)17-15(21)19-18-14(20)13-11-3-1-2-4-12(11)13/h5-8,11-13H,1-4H2,(H,18,20)(H2,17,19,21)/t11-,12+,13?.
What are the key properties of 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 307.39 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).