N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide

C15H18N2S — CID 146619028

IUPACN-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide
SMILES[H]/N=C(\C1=CC=CC1)N(C=S)CC1=C(C)C=CCC1
InChIInChI=1S/C15H18N2S/c1-12-6-2-3-9-14(12)10-17(11-18)15(16)13-7-4-5-8-13/h2,4-7,11,16H,3,8-10H2,1H3/b16-15+
InChIKeyBKUSCVVYQAKMLU-FOCLMDBBSA-N
MW258.39 g/mol
LogP3.78
Rot. Bonds4

About N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide

N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide (PubChem CID 146619028) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide.

Molecular Properties

Compound NameN-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide
PubChem CID146619028
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide
SMILES[H]/N=C(\C1=CC=CC1)N(C=S)CC1=C(C)C=CCC1
InChIInChI=1S/C15H18N2S/c1-12-6-2-3-9-14(12)10-17(11-18)15(16)13-7-4-5-8-13/h2,4-7,11,16H,3,8-10H2,1H3/b16-15+
InChIKeyBKUSCVVYQAKMLU-FOCLMDBBSA-N
XLogP3.78
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 89001653
CID 89001653
CID 146614260
CID 146614260
CID 146614528
CID 146614528

Frequently Asked Questions

What is the IUPAC name of N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide?
The IUPAC name of N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide (CID 146619028) is N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide.
What is the SMILES notation for N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide?
The canonical SMILES for N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide is [H]/N=C(\C1=CC=CC1)N(C=S)CC1=C(C)C=CCC1.
What is the InChIKey of N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide?
The InChIKey is BKUSCVVYQAKMLU-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H18N2S/c1-12-6-2-3-9-14(12)10-17(11-18)15(16)13-7-4-5-8-13/h2,4-7,11,16H,3,8-10H2,1H3/b16-15+.
What are the key properties of N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide?
N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide has a molecular weight of 258.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-1,3-diene-1-carboximidoyl)-N-[(2-methylcyclohexa-1,3-dien-1-yl)methyl]methanethioamide is sourced from PubChem (CID 146619028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).