1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea

C14H27N3OS — CID 2424801

IUPAC1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC1=CC[C@@H](C(C)(C)C)CC1
InChIInChI=1S/C14H27N3OS/c1-14(2,3)11-5-7-12(8-6-11)16-17-13(19)15-9-10-18-4/h7,11,16H,5-6,8-10H2,1-4H3,(H2,15,17,19)/t11-/m1/s1
InChIKeyDAPRGQXNXQOOLK-LLVKDONJSA-N
MW285.46 g/mol
LogP2.33
Rot. Bonds5

About 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea

1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea (PubChem CID 2424801) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea
PubChem CID2424801
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC1=CC[C@@H](C(C)(C)C)CC1
InChIInChI=1S/C14H27N3OS/c1-14(2,3)11-5-7-12(8-6-11)16-17-13(19)15-9-10-18-4/h7,11,16H,5-6,8-10H2,1-4H3,(H2,15,17,19)/t11-/m1/s1
InChIKeyDAPRGQXNXQOOLK-LLVKDONJSA-N
XLogP2.33
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-3-[[(4R)-4-phenylcyclohexen-1-yl]amino]thiourea
CID 2424796
N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide
CID 2368192
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349
N'-[(4S)-4-tert-butylcyclohexen-1-yl]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 2432886
1-(2-methoxyethyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934500
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-(2-methoxyethyl)thiourea
CID 2205112
1-(dicyclopropylmethyl)-3-(2-methoxyethyl)thiourea
CID 115577098
1-(cyclohexanecarbonylamino)-3-(2-methoxyethyl)thiourea
CID 17373263
1-(2-methoxyethyl)-3-[[(2S)-2-phenyl-2H-chromen-4-yl]amino]thiourea
CID 2424225
1-(dimethylamino)-3-(2-methoxyethyl)thiourea
CID 115570440
1-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)thiourea
CID 115674490
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea (CID 2424801) is 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNC1=CC[C@@H](C(C)(C)C)CC1.
What is the InChIKey of 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is DAPRGQXNXQOOLK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-14(2,3)11-5-7-12(8-6-11)16-17-13(19)15-9-10-18-4/h7,11,16H,5-6,8-10H2,1-4H3,(H2,15,17,19)/t11-/m1/s1.
What are the key properties of 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea?
1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 285.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-tert-butylcyclohexen-1-yl]amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2424801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).