1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea

C20H33N3S — CID 87633689

IUPAC1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C20H33N3S/c1-15(2)22-20(24)23-19-12-8-7-11-18(19)14-21-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,21H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyVWZCPJVDTMDZNQ-UHFFFAOYSA-N
MW347.57 g/mol
LogP4.83
Rot. Bonds7

About 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea

1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea (PubChem CID 87633689) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
PubChem CID87633689
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccccc1CNC(C)CC1CCCCC1
InChIInChI=1S/C20H33N3S/c1-15(2)22-20(24)23-19-12-8-7-11-18(19)14-21-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,21H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyVWZCPJVDTMDZNQ-UHFFFAOYSA-N
XLogP4.83
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 87632933
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
N-[2-[(1-cyclopropylpropan-2-ylamino)methyl]phenyl]acetamide
CID 66418079
N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]pyridine-4-carboxamide
CID 68951696
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-(2,4-dichlorophenyl)urea
CID 68953823
2-[(1-cyclohexylpropan-2-ylamino)methyl]-N,N-dimethylaniline
CID 69154711
1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
CID 89312440
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
1-(4-chlorophenyl)sulfonyl-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 68950856
5-bromo-N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]furan-2-carboxamide;hydrochloride
CID 68949106
2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
CID 63988689
N-benzyl-1-cyclopentylpropan-2-amine
CID 71379591

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea (CID 87633689) is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccccc1CNC(C)CC1CCCCC1.
What is the InChIKey of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea?
The InChIKey is VWZCPJVDTMDZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3S/c1-15(2)22-20(24)23-19-12-8-7-11-18(19)14-21-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,21H,4-6,9-10,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea?
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea has a molecular weight of 347.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 87633689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).