1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea

C24H31N3OS — CID 87632933

IUPAC1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
SMILESCC(CC1CCCCC1)NCc1ccccc1NC(=O)NC(=S)c1ccccc1
InChIInChI=1S/C24H31N3OS/c1-18(16-19-10-4-2-5-11-19)25-17-21-14-8-9-15-22(21)26-24(28)27-23(29)20-12-6-3-7-13-20/h3,6-9,12-15,18-19,25H,2,4-5,10-11,16-17H2,1H3,(H2,26,27,28,29)
InChIKeyAKDRPLAUCPXUIQ-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.63
Rot. Bonds7

About 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea

1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea (PubChem CID 87632933) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
PubChem CID87632933
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
SMILESCC(CC1CCCCC1)NCc1ccccc1NC(=O)NC(=S)c1ccccc1
InChIInChI=1S/C24H31N3OS/c1-18(16-19-10-4-2-5-11-19)25-17-21-14-8-9-15-22(21)26-24(28)27-23(29)20-12-6-3-7-13-20/h3,6-9,12-15,18-19,25H,2,4-5,10-11,16-17H2,1H3,(H2,26,27,28,29)
InChIKeyAKDRPLAUCPXUIQ-UHFFFAOYSA-N
XLogP5.63
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 68951696
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-(2,4-dichlorophenyl)urea
CID 68953823
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
5-bromo-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]furan-2-carboxamide;hydrochloride
CID 68949106
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
4-(benzenesulfonyl)-N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]piperazine-1-carboxamide
CID 68953647
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 68948097
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
CID 154205114

Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea?
The IUPAC name of 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea (CID 87632933) is 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea?
The canonical SMILES for 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea is CC(CC1CCCCC1)NCc1ccccc1NC(=O)NC(=S)c1ccccc1.
What is the InChIKey of 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea?
The InChIKey is AKDRPLAUCPXUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-18(16-19-10-4-2-5-11-19)25-17-21-14-8-9-15-22(21)26-24(28)27-23(29)20-12-6-3-7-13-20/h3,6-9,12-15,18-19,25H,2,4-5,10-11,16-17H2,1H3,(H2,26,27,28,29).
What are the key properties of 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea?
1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea has a molecular weight of 409.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea is sourced from PubChem (CID 87632933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).