3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea

C18H27N3S — CID 3971286

IUPAC3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-3-4-14-19-18(22)21(2)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,19,22)/b20-17-
InChIKeyVJWFEOOKXOZNJN-JZJYNLBNSA-N
MW317.50 g/mol
LogP4.31
Rot. Bonds5

About 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea

3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea (PubChem CID 3971286) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
PubChem CID3971286
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
SMILESCCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C18H27N3S/c1-3-4-14-19-18(22)21(2)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,19,22)/b20-17-
InChIKeyVJWFEOOKXOZNJN-JZJYNLBNSA-N
XLogP4.31
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-methyl-1-phenylthiourea
CID 23446602
1,1-dibenzyl-3-butylthiourea
CID 3522415
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
CID 3291503
1-butyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 7744929
3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea
CID 2438111
3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
CID 6905839
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
CID 135922153
(4-propylcyclohexyl)benzene
CID 155887669

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea?
The IUPAC name of 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea (CID 3971286) is 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea is CCCCNC(=S)N(C)N=C1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea?
The InChIKey is VJWFEOOKXOZNJN-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H27N3S/c1-3-4-14-19-18(22)21(2)20-17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H,19,22)/b20-17-.
What are the key properties of 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea?
3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea has a molecular weight of 317.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 3971286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).