1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea

C20H33N3S — CID 89312440

IUPAC1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
SMILESCC(C)N(C(N)=S)c1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C20H33N3S/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24)/t16-/m0/s1
InChIKeyMSGQCXQCABGEQZ-INIZCTEOSA-N
MW347.57 g/mol
LogP4.59
Rot. Bonds7

About 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea

1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea (PubChem CID 89312440) has the molecular formula C20H33N3S and a molecular weight of 347.57 g/mol. Its IUPAC name is 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
PubChem CID89312440
Molecular FormulaC20H33N3S
Molecular Weight347.57 g/mol
Exact Mass347.24
IUPAC Name1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
SMILESCC(C)N(C(N)=S)c1ccccc1CN[C@@H](C)CC1CCCCC1
InChIInChI=1S/C20H33N3S/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24)/t16-/m0/s1
InChIKeyMSGQCXQCABGEQZ-INIZCTEOSA-N
XLogP4.59
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-1-propan-2-ylurea
CID 154205114
2-[(1-cyclohexylpropan-2-ylamino)methyl]-N,N-dimethylaniline
CID 69154711
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-3-propan-2-ylthiourea
CID 87633689
methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
CID 63988689
[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
CID 68948164
1-(benzenecarbonothioyl)-3-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]urea
CID 87632933
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
1-cyclohexyl-N-[[2-(4-methylphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 69154432
1-cyclohexyl-N-[[2-(cyclopropylmethoxy)phenyl]methyl]propan-2-amine
CID 146001154
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea?
The IUPAC name of 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea (CID 89312440) is 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea.
What is the SMILES notation for 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea?
The canonical SMILES for 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea is CC(C)N(C(N)=S)c1ccccc1CN[C@@H](C)CC1CCCCC1.
What is the InChIKey of 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea?
The InChIKey is MSGQCXQCABGEQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H33N3S/c1-15(2)23(20(21)24)19-12-8-7-11-18(19)14-22-16(3)13-17-9-5-4-6-10-17/h7-8,11-12,15-17,22H,4-6,9-10,13-14H2,1-3H3,(H2,21,24)/t16-/m0/s1.
What are the key properties of 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea?
1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea has a molecular weight of 347.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea is sourced from PubChem (CID 89312440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).