1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea

C14H28N4S2 — CID 154496788

IUPAC1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea
SMILESCNC(=S)NC[C@]1(C)C[C@H](NC(=S)NC)CC(C)(C)C1
InChIInChI=1S/C14H28N4S2/c1-13(2)6-10(18-12(20)16-5)7-14(3,8-13)9-17-11(19)15-4/h10H,6-9H2,1-5H3,(H2,15,17,19)(H2,16,18,20)/t10-,14-/m1/s1
InChIKeyKEJFAGMNOBNFJR-QMTHXVAHSA-N
MW316.54 g/mol
LogP1.76
Rot. Bonds3

About 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea

1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea (PubChem CID 154496788) has the molecular formula C14H28N4S2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea
PubChem CID154496788
Molecular FormulaC14H28N4S2
Molecular Weight316.54 g/mol
Exact Mass316.18
IUPAC Name1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea
SMILESCNC(=S)NC[C@]1(C)C[C@H](NC(=S)NC)CC(C)(C)C1
InChIInChI=1S/C14H28N4S2/c1-13(2)6-10(18-12(20)16-5)7-14(3,8-13)9-17-11(19)15-4/h10H,6-9H2,1-5H3,(H2,15,17,19)(H2,16,18,20)/t10-,14-/m1/s1
InChIKeyKEJFAGMNOBNFJR-QMTHXVAHSA-N
XLogP1.76
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,3,5-Trimethylcyclohexyl)carbamodithioic acid
CID 4442739
N,N-dimethyl-N'-(3,3,5-trimethylcyclohexyl)thiourea
CID 2731053
5-(3,3,5-Trimethylcyclohexyl)-1,3,5-triazinane-2-thione
CID 2824027
3,3-Dimethylcyclohexylthiourea
CID 15753753
N'-(4.4-dimethylcyclohexyl)-thiourea
CID 64399499
1-[[3-(Aminomethyl)cyclohexyl]methyl]-3-methylthiourea
CID 89379416
[3-[(Carbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 89806558
1-[(Carbamothioylamino)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 89806562
(5-Amino-1,3,3-trimethylcyclohexyl)methylthiourea
CID 118643229
N-carbamothioyl-5-(carbamothioylamino)-1,3,3-trimethylcyclohexane-1-carbothioamide
CID 118673910
(5-Isothiocyanato-1,3,3-trimethylcyclohexyl)methylthiourea
CID 118673919
1-Amino-1-[3-[(carbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 130390616

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea (CID 154496788) is 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea is CNC(=S)NC[C@]1(C)C[C@H](NC(=S)NC)CC(C)(C)C1.
What is the InChIKey of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea?
The InChIKey is KEJFAGMNOBNFJR-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H28N4S2/c1-13(2)6-10(18-12(20)16-5)7-14(3,8-13)9-17-11(19)15-4/h10H,6-9H2,1-5H3,(H2,15,17,19)(H2,16,18,20)/t10-,14-/m1/s1.
What are the key properties of 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea?
1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea has a molecular weight of 316.54 g/mol, XLogP of 1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 154496788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).