1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C14H23N3S2 — CID 11594561

IUPAC1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCC(C)CN(CC(C)C)C(=S)N/N=C\c1cccs1
InChIInChI=1S/C14H23N3S2/c1-11(2)9-17(10-12(3)4)14(18)16-15-8-13-6-5-7-19-13/h5-8,11-12H,9-10H2,1-4H3,(H,16,18)/b15-8-
InChIKeyVMOUCUGURGNTFG-NVNXTCNLSA-N
MW297.49 g/mol
LogP3.57
Rot. Bonds6

About 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 11594561) has the molecular formula C14H23N3S2 and a molecular weight of 297.49 g/mol. Its IUPAC name is 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID11594561
Molecular FormulaC14H23N3S2
Molecular Weight297.49 g/mol
Exact Mass297.13
IUPAC Name1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESCC(C)CN(CC(C)C)C(=S)N/N=C\c1cccs1
InChIInChI=1S/C14H23N3S2/c1-11(2)9-17(10-12(3)4)14(18)16-15-8-13-6-5-7-19-13/h5-8,11-12H,9-10H2,1-4H3,(H,16,18)/b15-8-
InChIKeyVMOUCUGURGNTFG-NVNXTCNLSA-N
XLogP3.57
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 11594561) is 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is CC(C)CN(CC(C)C)C(=S)N/N=C\c1cccs1.
What is the InChIKey of 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is VMOUCUGURGNTFG-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H23N3S2/c1-11(2)9-17(10-12(3)4)14(18)16-15-8-13-6-5-7-19-13/h5-8,11-12H,9-10H2,1-4H3,(H,16,18)/b15-8-.
What are the key properties of 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 297.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methylpropyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 11594561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).