1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea

C15H18FN3OS — CID 3839475

IUPAC1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1C2CCCCC21
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)
InChIKeyXRGUJHZJKWLVAC-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.58
Rot. Bonds2

About 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea

1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea (PubChem CID 3839475) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
PubChem CID3839475
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(F)cc1)C1C2CCCCC21
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)
InChIKeyXRGUJHZJKWLVAC-UHFFFAOYSA-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

1-(cyclopentanecarbonylamino)-3-(4-fluorophenyl)thiourea
CID 9469539
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
(1S,4Z,8S)-N-(4-fluorophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5415413
(1R,6R)-N-[4-[4-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]phenyl]phenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 6968106
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
2-(cyclopentylamino)-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 5206285
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-(4-iodophenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600560
1-(4-fluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]thiourea
CID 9469288

Frequently Asked Questions

What is the IUPAC name of 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea (CID 3839475) is 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(F)cc1)C1C2CCCCC21.
What is the InChIKey of 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea?
The InChIKey is XRGUJHZJKWLVAC-UHFFFAOYSA-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).
What are the key properties of 1-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea?
1-(bicyclo[4.1.0]heptane-7-carbonylamino)-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-(bicyclo[4.1.0]heptane-7-carbonylamino)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 3839475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).