N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate

C10H16N2S4-2 — CID 3549534

IUPACN-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate
SMILESS=C([S-])NCC1CCC(CNC(=S)[S-])CC1
InChIInChI=1S/C10H18N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h7-8H,1-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
InChIKeyATCZBIMOYXCLNQ-UHFFFAOYSA-L
MW292.52 g/mol
LogP1.64
Rot. Bonds4

About N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate

N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate (PubChem CID 3549534) has the molecular formula C10H16N2S4-2 and a molecular weight of 292.52 g/mol. Its IUPAC name is N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate.

Molecular Properties

Compound NameN-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate
PubChem CID3549534
Molecular FormulaC10H16N2S4-2
Molecular Weight292.52 g/mol
Exact Mass292.02
IUPAC NameN-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate
SMILESS=C([S-])NCC1CCC(CNC(=S)[S-])CC1
InChIInChI=1S/C10H18N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h7-8H,1-6H2,(H2,11,13,14)(H2,12,15,16)/p-2
InChIKeyATCZBIMOYXCLNQ-UHFFFAOYSA-L
XLogP1.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-(cyclopropylmethyl)thiourea
CID 2730509
N-[[4-[(cyclopentanecarbonylamino)methyl]cyclohexyl]methyl]cyclopentanecarboxamide
CID 125471839
1-amino-3-(cyclobutylmethyl)thiourea
CID 43298783
1-[(4-ethylcyclohexyl)methyl]-3-propylthiourea
CID 115594237
[2-(cyclopropylmethylamino)-2-oxoethyl]phosphonic acid
CID 66681986
1-carbamothioyl-N-(cyclopropylmethyl)cyclopropane-1-carboxamide
CID 80592274
N-(cyclopropylmethyl)-2-(methoxyamino)acetamide
CID 60721216
N-[(4-hydroxycyclohexyl)methyl]-2-sulfanylacetamide
CID 106137809
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
N-[[4-(hydroxymethyl)cyclohexyl]methyl]hex-3-enamide
CID 171134920
N-(cyclopropylmethyl)-2-hydroxypropanamide
CID 131088894
3-(cyclopentylmethylamino)-3-oxopropanoic acid
CID 62232432

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate?
The IUPAC name of N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate (CID 3549534) is N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate.
What is the SMILES notation for N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate?
The canonical SMILES for N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate is S=C([S-])NCC1CCC(CNC(=S)[S-])CC1.
What is the InChIKey of N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate?
The InChIKey is ATCZBIMOYXCLNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H18N2S4/c13-9(14)11-5-7-1-2-8(4-3-7)6-12-10(15)16/h7-8H,1-6H2,(H2,11,13,14)(H2,12,15,16)/p-2.
What are the key properties of N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate?
N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate has a molecular weight of 292.52 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(sulfidocarbothioylamino)methyl]cyclohexyl]methyl]carbamodithioate is sourced from PubChem (CID 3549534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).